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ASINEX-ZINC00413674

 MMsINC code: MMs00130175
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1ccccc1-c1nc2n(C=CC=C2)c1NCCc1ccccc1
InChI:   InChI=1/C21H19N3O/c25-18-11-5-4-10-17(18)20-21(24-15-7-6-12-19(24)23-20)22-14-13-16-8-2-1-3-9-16/h1-12,15,22,25H,13-14H2

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Potential Energy
Epot(MMFF94)=179.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -4.58604  SlogP: 4.40777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467335  Sterimol/B1: 3.61238  Sterimol/B2: 3.65961  Sterimol/B3: 4.69676
  Sterimol/B4: 7.80971  Sterimol/L: 16.8276 
 
 Surface and Volume Properties
  Accessible surface: 597.339  Positive charged surface: 340.223  Negative charged surface: 257.116  Volume: 326.625
  Hydrophobic surface: 542.323  Hydrophilic surface: 55.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.